N-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide

C20H15N3O6 — CID 135625194

IUPACN-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccc4c(c3)OCO4)cc2c1O
InChIInChI=1S/C20H15N3O6/c1-2-7-23-19(26)13-5-3-11(8-14(13)20(23)27)17(24)21-22-18(25)12-4-6-15-16(9-12)29-10-28-15/h2-6,8-9,26-27H,1,7,10H2/b22-21+
InChIKeyFBAXMWLBMRLUAH-QURGRASLSA-N
MW393.36 g/mol
LogP3.40
Rot. Bonds4

About N-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide

N-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 135625194) has the molecular formula C20H15N3O6 and a molecular weight of 393.36 g/mol. Its IUPAC name is N-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
PubChem CID135625194
Molecular FormulaC20H15N3O6
Molecular Weight393.36 g/mol
Exact Mass393.10
IUPAC NameN-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccc4c(c3)OCO4)cc2c1O
InChIInChI=1S/C20H15N3O6/c1-2-7-23-19(26)13-5-3-11(8-14(13)20(23)27)17(24)21-22-18(25)12-4-6-15-16(9-12)29-10-28-15/h2-6,8-9,26-27H,1,7,10H2/b22-21+
InChIKeyFBAXMWLBMRLUAH-QURGRASLSA-N
XLogP3.40
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135781180
1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17105175
1-(1,3-benzodioxol-5-ylmethyl)-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 7887030
N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide
CID 2592780
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43944209
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40694653
4-nitro-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508691
methyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 41108087
N-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-1,3-benzodioxole-5-carboxamide
CID 135710574
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)naphthalene-1-carboxamide
CID 18572801
N-[2-oxo-2-(prop-2-enylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 35153993

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide (CID 135625194) is N-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide is C=CCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccc4c(c3)OCO4)cc2c1O.
What is the InChIKey of N-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is FBAXMWLBMRLUAH-QURGRASLSA-N. The full InChI is InChI=1S/C20H15N3O6/c1-2-7-23-19(26)13-5-3-11(8-14(13)20(23)27)17(24)21-22-18(25)12-4-6-15-16(9-12)29-10-28-15/h2-6,8-9,26-27H,1,7,10H2/b22-21+.
What are the key properties of N-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide?
N-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 393.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxole-5-carbonylimino)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 135625194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).